51 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 9 15 8 9 10 16 10 7 8 11 12 9 13 14 10 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.7402 -1.2693 2.7936 -3.5037 -2.3867 0.1517 1.3699 -1.1592 2.6775 -2.414 0.1833 0.1668 1.3614 1.3362 4.5921 -4.3343 -0.6979 -1.6692 1.3637 -0.3863 1.609 0.3062 -0.6143 -0.4522 0.1465 0.3946 0.9525 0.9439 -1.2357 -1.274 -0.2119 0.1353 0.0666 -0.0205 -0.0282 0.0216 0.0221 -0.0298 -0.0356 -0.0114 0.0018 0.0134 0.8551 -0.921 -0.9383 0.8393 0.0877 0.0369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000003300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.0469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 12031785863932512347 12162725 195 18412263934665995044 12932764 1 17632010957122701742 14144814 61 18408321060288430098 14325111 11 18410856546760181925 14390081 3 18412261744116584088 19973954 147 18337955713472426368 20645464 45 18343308037175978879 20871998 184 18128543845669867871 21028194 46 18344146977306136704 23402539 116 18272358764054883685 3248919 1 18262789778693180934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 176.45 5.91 1.32 0.57 1.69 0.11 0 0.46 0.1 -0.28 0 0.01 0 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 341.128 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 105.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 18 13 7 16 19 3 15 11 10 6 17 8 14 12 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.72 15 0.5 16 0.5 2 -0.57 3 -0.57 4 -0.65 5 -0.57 6 0.06 7 0.06 8 0.51 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 1 3 9 anion 3 4 5 10 anion 10 0 0 0 0 0 0 0 1 2